DL_POLY: Application to molecular simulation

作者：William R. Smith, Chin Weng Yong, P. Mark Rodger · 发表于：Molecular Simulation · 年份：2002 · DOI：10.1080/08927020290018769 · 被引用次数：637 · 研究领域：Material Dynamics and Properties、Phase Equilibria and Thermodynamics、Ionic liquids properties and applications

DL_POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom. The package now has a world-wide user base and applications in many areas of molecular simulation. In this article we briefly review the history and design of the package and highlight some recent applications in the areas of; liquids and solutions; spectroscopy; ionic solids; molecular crystals; polymers; glasses; membranes; proteins; solid and liquid interfaces; catalysis; liquid crystals; intercalation and clathrates; and novel systems. The strengths and weaknesses of the code and its future in the near term are also discussed.